N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide

C24H24N2O3S — CID 2336192

IUPACN-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N=C(c2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H24N2O3S/c1-2-29-22-12-14-23(15-13-22)30(27,28)25-24(20-9-4-3-5-10-20)26-17-16-19-8-6-7-11-21(19)18-26/h3-15H,2,16-18H2,1H3
InChIKeyXBVIFTOAJYKGOG-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.28
Rot. Bonds5

About N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide

N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide (PubChem CID 2336192) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide
PubChem CID2336192
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC NameN-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N=C(c2ccccc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H24N2O3S/c1-2-29-22-12-14-23(15-13-22)30(27,28)25-24(20-9-4-3-5-10-20)26-17-16-19-8-6-7-11-21(19)18-26/h3-15H,2,16-18H2,1H3
InChIKeyXBVIFTOAJYKGOG-UHFFFAOYSA-N
XLogP4.28
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[morpholin-4-yl(phenyl)methylidene]benzenesulfonamide
CID 2350134
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-ethoxy-N-phenylbenzenesulfonamide
CID 173241099
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-ethoxyphenyl)isoindole-1,3-dione
CID 27659554
(3R,4S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)sulfonylthiolane 1,1-dioxide
CID 124655721
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-methoxybenzenesulfonamide
CID 51080783
2-[2-(4-ethoxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294085

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide (CID 2336192) is N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N=C(c2ccccc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide?
The InChIKey is XBVIFTOAJYKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-2-29-22-12-14-23(15-13-22)30(27,28)25-24(20-9-4-3-5-10-20)26-17-16-19-8-6-7-11-21(19)18-26/h3-15H,2,16-18H2,1H3.
What are the key properties of N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide?
N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide has a molecular weight of 420.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-dihydro-1H-isoquinolin-2-yl(phenyl)methylidene]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 2336192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).